2-Butenedioic acid → HCID 15384965, compound

HRID 666058Notes

Reaction equation

HRID 666058 reaction equation
[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[CH3:52][C:53]#[N:54].[Cl:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][cH:12][nH:13][c:14]12.[F:15][c:16]1[cH:17][c:18]2[c:19]([c:20]([CH:23]3[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]3)[n:21][o:22]2)[cH:29][cH:30]1.[K+:31].[K+:32].[O-:33][C:34]([O-:35])=[O:36].[OH2:51].[OH:37][C:38]([CH:39]=[CH:40][C:41](=[O:42])[OH:43])=[O:44]>>[CH2:2]([CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][cH:12][nH:13][c:14]12)[N:26]1[CH2:25][CH2:24][CH:23]([c:20]2[c:19]3[c:18]([cH:17][c:16]([F:15])[cH:30][cH:29]3)[o:22][n:21]2)[CH2:28][CH2:27]1

Participants

9

Reactant 8

HCID 7232-Butenedioic acidHCID 813Potassium Cation2×HCID 962WaterHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 8494213-(4-Piperidyl)-6-fluoro-1,2-benzisoxazoleHCID 153849647-(3-chloropropoxy)-1H-indole

Product 1

HCID 15384965HCID 15384965, compound

Sources & evidence

ORD record
ord-7edbe45d6d16432fae02ddedeff169f4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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